N-ethyl-3-{[2-(furan-2-ylmethyl)-3-hydroxypropyl]sulfamoyl}-N-methylbenzamide

• ChemBase编号: 431074
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC)C)ccc1)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNS(=O)(=O)c1cccc(c1)C(=O)N(CC)C
• InChI: InChI=1S/C18H24N2O5S/c1-3-20(2)18(22)15-6-4-8-17(11-15)26(23,24)19-12-14(13-21)10-16-7-5-9-25-16/h4-9,11,14,19,21H,3,10,12-13H2,1-2H3
• InChIKey: FBPLTXLTRFGKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-{[2-(furan-2-ylmethyl)-3-hydroxypropyl]sulfamoyl}-N-methylbenzamide
• IUPAC传统名: N-ethyl-3-{[2-(furan-2-ylmethyl)-3-hydroxypropyl]sulfamoyl}-N-methylbenzamide
• 别名: N-ethyl-3-({[3-(2-furyl)-2-(hydroxymethyl)propyl]amino}sulfonyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.880831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78963006
• LogD (pH = 7.4): 0.7883768
• Log P: 0.78964615
• 摩尔折射率: 99.548 cm^3
• 极化性: 38.462612 Å^3
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.76
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 8